REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3br5_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKSEQIK CKTNREKFYL YNELSLTTQY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTXXQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.058 53.050 0.014 0.000 0.885 2 N CB 0.000 38.495 38.487 0.014 0.000 1.341 3 L N 2.209 123.437 121.223 0.009 0.000 2.275 3 L HA 0.156 4.496 4.340 -0.000 0.000 0.215 3 L C 2.118 178.968 176.870 -0.032 0.000 1.119 3 L CA 1.685 56.530 54.840 0.009 0.000 0.790 3 L CB -0.287 41.795 42.059 0.039 0.000 0.919 3 L HN 0.176 nan 8.230 nan 0.000 0.443 4 K N -0.900 119.433 120.400 -0.111 0.000 2.044 4 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 4 K C 1.520 178.123 176.600 0.006 0.000 1.049 4 K CA 1.576 57.751 56.287 -0.187 0.000 0.945 4 K CB -0.015 32.271 32.500 -0.356 0.000 0.724 4 K HN 0.198 nan 8.250 nan 0.000 0.440 5 D N 0.623 121.024 120.400 0.002 0.000 2.183 5 D HA -0.118 4.521 4.640 -0.000 0.000 0.203 5 D C 1.685 177.990 176.300 0.008 0.000 0.969 5 D CA 0.991 55.002 54.000 0.018 0.000 0.842 5 D CB 0.057 40.866 40.800 0.016 0.000 0.957 5 D HN 0.245 nan 8.370 nan 0.000 0.484 6 K N 0.480 120.882 120.400 0.004 0.000 2.057 6 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 6 K C 2.078 178.670 176.600 -0.013 0.000 1.050 6 K CA 0.717 57.002 56.287 -0.003 0.000 0.935 6 K CB -0.113 32.388 32.500 0.001 0.000 0.715 6 K HN 0.046 nan 8.250 nan 0.000 0.439 7 I N 1.110 121.679 120.570 -0.001 0.000 2.163 7 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 7 I C 2.122 178.189 176.117 -0.082 0.000 1.085 7 I CA 1.331 62.619 61.300 -0.020 0.000 1.347 7 I CB -0.236 37.795 38.000 0.052 0.000 1.044 7 I HN 0.213 nan 8.210 nan 0.000 0.408 8 L N 0.145 121.327 121.223 -0.068 0.000 2.083 8 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 8 L C 2.670 179.504 176.870 -0.060 0.000 1.083 8 L CA 1.457 56.240 54.840 -0.094 0.000 0.752 8 L CB -1.179 40.853 42.059 -0.045 0.000 0.899 8 L HN 0.316 nan 8.230 nan 0.000 0.433 9 G N -0.198 108.579 108.800 -0.038 0.000 2.453 9 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 9 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 9 G C 1.592 176.461 174.900 -0.051 0.000 1.201 9 G CA 0.979 46.061 45.100 -0.031 0.000 0.784 9 G HN 0.157 nan 8.290 nan 0.000 0.545 10 V N 1.707 121.583 119.914 -0.064 0.000 2.343 10 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 10 V C 3.363 179.364 176.094 -0.155 0.000 1.051 10 V CA 2.096 64.343 62.300 -0.089 0.000 1.036 10 V CB -0.935 30.840 31.823 -0.079 0.000 0.654 10 V HN 0.506 nan 8.190 nan 0.000 0.451 11 A N -0.160 122.543 122.820 -0.194 0.000 1.883 11 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 11 A C 2.334 179.746 177.584 -0.286 0.000 1.186 11 A CA 2.458 54.272 52.037 -0.372 0.000 0.624 11 A CB -0.582 18.273 19.000 -0.242 0.000 0.822 11 A HN 0.548 nan 8.150 nan 0.000 0.444 12 K N -0.204 120.176 120.400 -0.035 0.000 2.020 12 K HA -0.249 4.070 4.320 -0.000 0.000 0.212 12 K C 1.953 178.578 176.600 0.041 0.000 1.050 12 K CA 2.007 58.341 56.287 0.079 0.000 0.929 12 K CB -0.269 32.240 32.500 0.014 0.000 0.714 12 K HN 0.642 nan 8.250 nan 0.000 0.443 13 E N 0.604 120.787 120.200 -0.029 0.000 2.085 13 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 13 E C 2.183 178.759 176.600 -0.041 0.000 0.994 13 E CA 1.463 57.845 56.400 -0.030 0.000 0.801 13 E CB -0.123 29.553 29.700 -0.041 0.000 0.743 13 E HN 0.305 nan 8.360 nan 0.000 0.453 14 L N -0.092 121.057 121.223 -0.123 0.000 2.017 14 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 14 L C 2.354 179.182 176.870 -0.069 0.000 1.073 14 L CA 1.214 55.958 54.840 -0.159 0.000 0.745 14 L CB -0.391 41.483 42.059 -0.310 0.000 0.894 14 L HN 0.155 nan 8.230 nan 0.000 0.432 15 F N -0.132 119.850 119.950 0.053 0.000 2.126 15 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 15 F C 2.378 178.222 175.800 0.074 0.000 1.096 15 F CA 0.983 59.052 58.000 0.115 0.000 1.255 15 F CB -0.247 38.898 39.000 0.242 0.000 0.997 15 F HN -0.009 nan 8.300 nan 0.000 0.479 16 I N 0.182 120.872 120.570 0.199 0.000 2.113 16 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 16 I C 2.452 178.604 176.117 0.058 0.000 1.070 16 I CA 1.521 62.871 61.300 0.083 0.000 1.332 16 I CB -0.438 37.572 38.000 0.016 0.000 1.044 16 I HN -0.009 nan 8.210 nan 0.000 0.402 17 K N 1.129 121.552 120.400 0.037 0.000 2.001 17 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 17 K C 1.575 178.194 176.600 0.032 0.000 1.050 17 K CA 2.119 58.418 56.287 0.021 0.000 0.934 17 K CB -0.030 32.471 32.500 0.002 0.000 0.718 17 K HN 0.269 nan 8.250 nan 0.000 0.443 18 N N -0.485 118.243 118.700 0.046 0.000 2.254 18 N HA 0.160 4.900 4.740 -0.000 0.000 0.190 18 N C 0.030 175.590 175.510 0.083 0.000 1.107 18 N CA 0.839 53.917 53.050 0.046 0.000 0.869 18 N CB 1.202 39.703 38.487 0.022 0.000 0.983 18 N HN 0.421 nan 8.380 nan 0.000 0.487 19 G N 0.815 109.700 108.800 0.142 0.000 2.707 19 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.686 19 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.686 19 G C 0.095 175.168 174.900 0.288 0.000 1.315 19 G CA -0.123 45.085 45.100 0.180 0.000 0.832 19 G HN 0.141 nan 8.290 nan 0.000 0.573 20 Y N 1.064 121.433 120.300 0.114 0.000 2.130 20 Y HA -0.074 4.476 4.550 -0.000 0.000 0.287 20 Y C 2.722 178.711 175.900 0.149 0.000 1.124 20 Y CA 2.695 60.837 58.100 0.070 0.000 1.118 20 Y CB -0.525 37.768 38.460 -0.278 0.000 0.994 20 Y HN 0.649 nan 8.280 nan 0.000 0.497 21 N N 0.120 118.815 118.700 -0.008 0.000 2.149 21 N HA -0.177 4.562 4.740 -0.000 0.000 0.188 21 N C 1.883 177.343 175.510 -0.082 0.000 1.019 21 N CA 1.254 54.244 53.050 -0.100 0.000 0.857 21 N CB -0.343 38.159 38.487 0.024 0.000 0.997 21 N HN 0.481 nan 8.380 nan 0.000 0.426 22 A N 0.299 123.112 122.820 -0.012 0.000 1.968 22 A HA 0.003 4.322 4.320 -0.000 0.000 0.217 22 A C 1.061 178.633 177.584 -0.020 0.000 1.169 22 A CA 0.791 52.824 52.037 -0.006 0.000 0.638 22 A CB -0.425 18.585 19.000 0.017 0.000 0.812 22 A HN 0.150 nan 8.150 nan 0.000 0.446 23 T N 1.940 116.491 114.554 -0.004 0.000 2.834 23 T HA 0.397 4.747 4.350 -0.000 0.000 0.298 23 T C 0.395 175.054 174.700 -0.068 0.000 0.966 23 T CA 0.602 62.674 62.100 -0.047 0.000 1.141 23 T CB 0.565 69.385 68.868 -0.080 0.000 0.905 23 T HN 0.546 nan 8.240 nan 0.000 0.535 24 T N -0.752 113.759 114.554 -0.072 0.000 2.925 24 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 24 T C 1.650 176.324 174.700 -0.044 0.000 1.021 24 T CA -0.572 61.502 62.100 -0.045 0.000 1.042 24 T CB 1.399 70.250 68.868 -0.029 0.000 1.037 24 T HN 0.535 nan 8.240 nan 0.000 0.481 25 T N -0.752 113.800 114.554 -0.003 0.000 2.962 25 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 25 T C 2.211 176.916 174.700 0.008 0.000 1.088 25 T CA 1.027 63.136 62.100 0.016 0.000 1.127 25 T CB -0.986 67.923 68.868 0.068 0.000 0.883 25 T HN 0.834 nan 8.240 nan 0.000 0.493 26 G N 1.567 110.368 108.800 0.002 0.000 2.421 26 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 26 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 26 G C 1.460 176.351 174.900 -0.014 0.000 1.171 26 G CA 0.762 45.863 45.100 0.001 0.000 0.775 26 G HN 0.606 nan 8.290 nan 0.000 0.543 27 E N 0.136 120.316 120.200 -0.035 0.000 2.023 27 E HA -0.094 4.255 4.350 -0.000 0.000 0.196 27 E C 2.530 179.093 176.600 -0.061 0.000 1.003 27 E CA 0.874 57.244 56.400 -0.051 0.000 0.809 27 E CB -0.230 29.426 29.700 -0.073 0.000 0.755 27 E HN 0.450 nan 8.360 nan 0.000 0.449 28 I N 0.818 121.337 120.570 -0.086 0.000 2.194 28 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 28 I C 2.362 178.457 176.117 -0.036 0.000 1.093 28 I CA 0.904 62.147 61.300 -0.095 0.000 1.355 28 I CB -0.303 37.627 38.000 -0.117 0.000 1.046 28 I HN 0.027 nan 8.210 nan 0.000 0.413 29 V N 0.745 120.656 119.914 -0.005 0.000 2.244 29 V HA -0.278 3.842 4.120 -0.000 0.000 0.244 29 V C 2.526 178.628 176.094 0.013 0.000 1.042 29 V CA 2.017 64.331 62.300 0.024 0.000 1.006 29 V CB -0.555 31.292 31.823 0.040 0.000 0.641 29 V HN 0.326 nan 8.190 nan 0.000 0.446 30 K N 0.316 120.717 120.400 0.002 0.000 2.057 30 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 30 K C 1.862 178.458 176.600 -0.007 0.000 1.050 30 K CA 1.594 57.880 56.287 -0.000 0.000 0.935 30 K CB -0.691 31.807 32.500 -0.004 0.000 0.715 30 K HN 0.399 nan 8.250 nan 0.000 0.439 31 L N 0.709 121.920 121.223 -0.019 0.000 2.275 31 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 31 L C 1.533 178.391 176.870 -0.020 0.000 1.119 31 L CA 1.281 56.107 54.840 -0.024 0.000 0.790 31 L CB -0.274 41.761 42.059 -0.041 0.000 0.919 31 L HN 0.233 nan 8.230 nan 0.000 0.443 32 S N -1.964 113.727 115.700 -0.015 0.000 2.577 32 S HA 0.085 4.555 4.470 -0.000 0.000 0.219 32 S C 0.433 175.038 174.600 0.008 0.000 0.962 32 S CA -0.444 57.753 58.200 -0.006 0.000 0.921 32 S CB 0.018 63.215 63.200 -0.006 0.000 0.789 32 S HN 0.376 nan 8.310 nan 0.000 0.497 33 E N 0.446 120.651 120.200 0.009 0.000 2.230 33 E HA -0.166 4.184 4.350 -0.000 0.000 0.206 33 E C -0.087 176.528 176.600 0.026 0.000 1.309 33 E CA 0.609 57.018 56.400 0.014 0.000 0.697 33 E CB -1.655 28.051 29.700 0.010 0.000 1.146 33 E HN 0.521 nan 8.360 nan 0.000 0.363 34 S N -0.804 114.916 115.700 0.034 0.000 3.952 34 S HA 0.800 5.270 4.470 -0.000 0.000 0.293 34 S C -1.318 173.318 174.600 0.060 0.000 1.090 34 S CA 0.213 58.446 58.200 0.054 0.000 1.264 34 S CB 1.771 65.014 63.200 0.072 0.000 1.393 34 S HN 0.540 nan 8.310 nan 0.000 0.757 35 S N -0.143 115.609 115.700 0.086 0.000 2.552 35 S HA 0.474 4.944 4.470 -0.000 0.000 0.272 35 S C -0.315 174.358 174.600 0.122 0.000 1.150 35 S CA -0.794 57.457 58.200 0.086 0.000 0.849 35 S CB 1.339 64.583 63.200 0.073 0.000 1.113 35 S HN 0.627 nan 8.310 nan 0.000 0.458 36 K N 1.310 121.775 120.400 0.108 0.000 2.074 36 K HA -0.022 4.298 4.320 -0.000 0.000 0.209 36 K C 2.148 178.861 176.600 0.188 0.000 1.048 36 K CA 1.931 58.299 56.287 0.136 0.000 0.926 36 K CB -0.925 31.630 32.500 0.091 0.000 0.713 36 K HN 0.732 nan 8.250 nan 0.000 0.444 37 G N 1.293 110.184 108.800 0.151 0.000 2.514 37 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.217 37 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.217 37 G C 1.508 176.556 174.900 0.248 0.000 1.198 37 G CA 1.355 46.559 45.100 0.175 0.000 0.780 37 G HN 0.310 nan 8.290 nan 0.000 0.565 38 N N 0.096 118.928 118.700 0.219 0.000 2.104 38 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 38 N C 2.182 177.948 175.510 0.426 0.000 1.024 38 N CA 1.159 54.394 53.050 0.308 0.000 0.853 38 N CB -0.298 38.349 38.487 0.266 0.000 1.008 38 N HN 0.360 nan 8.380 nan 0.000 0.424 39 L N -0.871 120.570 121.223 0.364 0.000 2.046 39 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 39 L C 2.076 179.192 176.870 0.410 0.000 1.077 39 L CA 1.313 56.416 54.840 0.437 0.000 0.747 39 L CB -0.481 41.774 42.059 0.327 0.000 0.896 39 L HN 0.262 nan 8.230 nan 0.000 0.432 40 Y N -0.634 119.805 120.300 0.231 0.000 2.114 40 Y HA -0.377 4.173 4.550 -0.000 0.000 0.284 40 Y C 2.478 178.450 175.900 0.120 0.000 1.143 40 Y CA 2.116 60.318 58.100 0.170 0.000 1.135 40 Y CB -0.850 37.687 38.460 0.129 0.000 0.980 40 Y HN 0.349 nan 8.280 nan 0.000 0.499 41 Y N -0.017 120.258 120.300 -0.042 0.000 2.241 41 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 41 Y C 2.341 177.974 175.900 -0.444 0.000 1.166 41 Y CA 2.447 60.395 58.100 -0.252 0.000 1.203 41 Y CB -0.614 37.724 38.460 -0.204 0.000 0.977 41 Y HN 0.301 nan 8.280 nan 0.000 0.529 42 H N -2.346 116.448 119.070 -0.460 0.000 2.486 42 H HA 0.093 4.649 4.556 -0.000 0.000 0.287 42 H C 0.829 175.468 175.328 -1.147 0.000 1.010 42 H CA 1.581 57.045 56.048 -0.974 0.000 1.324 42 H CB 0.036 29.074 29.762 -1.207 0.000 1.446 42 H HN 0.454 nan 8.280 nan 0.000 0.537 43 F N -0.533 119.390 119.950 -0.046 0.000 2.880 43 F HA 0.169 4.695 4.527 -0.000 0.000 0.346 43 F C 1.172 176.916 175.800 -0.094 0.000 1.054 43 F CA -0.329 57.647 58.000 -0.040 0.000 1.151 43 F CB 0.815 39.845 39.000 0.051 0.000 1.066 43 F HN -0.225 nan 8.300 nan 0.000 0.566 44 K N -0.102 120.230 120.400 -0.114 0.000 9.641 44 K HA -0.255 4.065 4.320 -0.000 0.000 0.509 44 K C 0.777 177.485 176.600 0.180 0.000 0.371 44 K CA 2.244 58.412 56.287 -0.198 0.000 1.955 44 K CB -2.263 30.129 32.500 -0.180 0.000 0.718 44 K HN 0.463 nan 8.250 nan 0.000 1.078 45 T N -1.647 113.018 114.554 0.185 0.000 2.940 45 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 45 T C 0.956 175.790 174.700 0.224 0.000 1.045 45 T CA -0.141 62.084 62.100 0.208 0.000 1.018 45 T CB 3.067 72.033 68.868 0.164 0.000 1.151 45 T HN 0.317 nan 8.240 nan 0.000 0.529 46 K N 0.216 120.754 120.400 0.231 0.000 2.057 46 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 46 K C 1.826 178.636 176.600 0.350 0.000 1.049 46 K CA 1.791 58.248 56.287 0.284 0.000 0.931 46 K CB -0.234 32.420 32.500 0.258 0.000 0.714 46 K HN 0.703 nan 8.250 nan 0.000 0.440 47 E N 0.442 120.818 120.200 0.292 0.000 2.085 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 47 E C 1.710 178.400 176.600 0.150 0.000 0.994 47 E CA 1.621 58.147 56.400 0.210 0.000 0.801 47 E CB -0.223 29.390 29.700 -0.145 0.000 0.743 47 E HN 0.352 nan 8.360 nan 0.000 0.453 48 N N -0.024 118.757 118.700 0.135 0.000 2.250 48 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 48 N C 1.600 177.182 175.510 0.119 0.000 1.017 48 N CA 0.402 53.526 53.050 0.123 0.000 0.866 48 N CB -0.047 38.522 38.487 0.137 0.000 0.985 48 N HN 0.141 nan 8.380 nan 0.000 0.429 49 L N -0.599 120.685 121.223 0.102 0.000 1.990 49 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 49 L C 1.959 178.765 176.870 -0.107 0.000 1.072 49 L CA 1.541 56.277 54.840 -0.174 0.000 0.755 49 L CB -0.468 41.463 42.059 -0.213 0.000 0.889 49 L HN 0.215 nan 8.230 nan 0.000 0.432 50 F N 0.119 119.963 119.950 -0.177 0.000 2.161 50 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 50 F C 2.156 177.668 175.800 -0.480 0.000 1.089 50 F CA 1.678 59.406 58.000 -0.452 0.000 1.282 50 F CB -0.079 38.373 39.000 -0.912 0.000 1.010 50 F HN 0.017 nan 8.300 nan 0.000 0.485 51 L N -0.273 120.795 121.223 -0.259 0.000 2.141 51 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 51 L C 2.356 179.129 176.870 -0.162 0.000 1.094 51 L CA 1.387 56.104 54.840 -0.204 0.000 0.763 51 L CB -0.600 41.443 42.059 -0.028 0.000 0.908 51 L HN 0.110 nan 8.230 nan 0.000 0.437 52 E N 0.736 120.879 120.200 -0.095 0.000 2.106 52 E HA -0.157 4.192 4.350 -0.000 0.000 0.192 52 E C 2.058 178.596 176.600 -0.102 0.000 0.984 52 E CA 1.096 57.483 56.400 -0.022 0.000 0.806 52 E CB -0.110 29.677 29.700 0.145 0.000 0.750 52 E HN 0.371 nan 8.360 nan 0.000 0.458 53 I N -0.130 120.305 120.570 -0.224 0.000 2.099 53 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 53 I C 1.927 177.884 176.117 -0.266 0.000 1.066 53 I CA 0.780 61.926 61.300 -0.256 0.000 1.324 53 I CB -0.374 37.402 38.000 -0.373 0.000 1.037 53 I HN 0.165 nan 8.210 nan 0.000 0.401 54 L N 0.762 121.732 121.223 -0.421 0.000 2.089 54 L HA -0.287 4.052 4.340 -0.000 0.000 0.213 54 L C 2.158 178.948 176.870 -0.134 0.000 1.079 54 L CA 1.845 56.505 54.840 -0.301 0.000 0.758 54 L CB -1.434 40.420 42.059 -0.340 0.000 0.891 54 L HN 0.316 nan 8.230 nan 0.000 0.433 55 N N -0.352 118.288 118.700 -0.099 0.000 2.084 55 N HA -0.143 4.596 4.740 -0.000 0.000 0.190 55 N C 1.872 177.383 175.510 0.001 0.000 1.030 55 N CA 1.225 54.260 53.050 -0.025 0.000 0.849 55 N CB -0.138 38.347 38.487 -0.003 0.000 1.012 55 N HN 0.308 nan 8.380 nan 0.000 0.423 56 I N 0.734 121.297 120.570 -0.011 0.000 2.286 56 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 56 I C 1.996 178.132 176.117 0.033 0.000 1.115 56 I CA 0.934 62.243 61.300 0.015 0.000 1.392 56 I CB -0.166 37.838 38.000 0.007 0.000 1.065 56 I HN 0.185 nan 8.210 nan 0.000 0.418 57 E N 0.454 120.661 120.200 0.012 0.000 2.077 57 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 57 E C 1.957 178.605 176.600 0.079 0.000 0.989 57 E CA 1.304 57.733 56.400 0.049 0.000 0.800 57 E CB -0.305 29.415 29.700 0.034 0.000 0.746 57 E HN 0.467 nan 8.360 nan 0.000 0.452 58 E N 1.253 121.485 120.200 0.053 0.000 2.058 58 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 58 E C 2.116 178.838 176.600 0.204 0.000 0.997 58 E CA 1.851 58.323 56.400 0.121 0.000 0.801 58 E CB -0.376 29.374 29.700 0.083 0.000 0.746 58 E HN -0.021 nan 8.360 nan 0.000 0.450 59 S N 0.091 115.871 115.700 0.133 0.000 2.359 59 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 59 S C 1.794 176.470 174.600 0.127 0.000 1.035 59 S CA 1.585 59.857 58.200 0.120 0.000 1.018 59 S CB -0.271 62.976 63.200 0.078 0.000 0.876 59 S HN 0.306 nan 8.310 nan 0.000 0.448 60 K N 0.293 120.767 120.400 0.125 0.000 2.057 60 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 60 K C 1.989 178.679 176.600 0.149 0.000 1.049 60 K CA 1.303 57.660 56.287 0.115 0.000 0.931 60 K CB -0.263 32.304 32.500 0.112 0.000 0.714 60 K HN 0.580 nan 8.250 nan 0.000 0.440 61 W N 2.231 123.546 121.300 0.024 0.000 2.338 61 W HA -0.264 4.396 4.660 -0.000 0.000 0.304 61 W C 1.678 178.269 176.519 0.119 0.000 1.212 61 W CA 1.560 58.920 57.345 0.025 0.000 1.264 61 W CB -0.067 29.370 29.460 -0.038 0.000 1.142 61 W HN 0.143 nan 8.180 nan 0.000 0.512 62 Q N 0.932 120.795 119.800 0.106 0.000 2.119 62 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 62 Q C 2.452 178.459 176.000 0.012 0.000 0.972 62 Q CA 2.532 58.377 55.803 0.070 0.000 0.847 62 Q CB -0.650 28.194 28.738 0.176 0.000 0.903 62 Q HN 0.277 nan 8.270 nan 0.000 0.433 63 E N -0.458 119.748 120.200 0.010 0.000 2.072 63 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 63 E C 1.876 178.439 176.600 -0.062 0.000 0.985 63 E CA 1.483 57.873 56.400 -0.018 0.000 0.801 63 E CB -0.160 29.544 29.700 0.007 0.000 0.750 63 E HN 0.650 nan 8.360 nan 0.000 0.452 64 Q N -0.802 118.951 119.800 -0.079 0.000 2.030 64 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 64 Q C 2.133 178.044 176.000 -0.149 0.000 0.986 64 Q CA 2.096 57.832 55.803 -0.112 0.000 0.843 64 Q CB -0.502 28.162 28.738 -0.124 0.000 0.904 64 Q HN 0.726 nan 8.270 nan 0.000 0.420 65 W N 1.886 122.903 121.300 -0.471 0.000 2.374 65 W HA -0.229 4.431 4.660 -0.000 0.000 0.288 65 W C 1.844 178.235 176.519 -0.214 0.000 1.218 65 W CA 1.327 58.417 57.345 -0.425 0.000 1.245 65 W CB -0.013 29.117 29.460 -0.550 0.000 1.126 65 W HN 0.118 nan 8.180 nan 0.000 0.545 66 K N 0.900 121.101 120.400 -0.332 0.000 2.074 66 K HA -0.267 4.052 4.320 -0.000 0.000 0.209 66 K C 2.353 178.738 176.600 -0.359 0.000 1.048 66 K CA 2.457 58.524 56.287 -0.366 0.000 0.926 66 K CB -0.474 31.922 32.500 -0.173 0.000 0.713 66 K HN 0.132 nan 8.250 nan 0.000 0.444 67 S N -0.514 115.031 115.700 -0.259 0.000 2.439 67 S HA -0.068 4.401 4.470 -0.000 0.000 0.224 67 S C 1.920 176.387 174.600 -0.222 0.000 1.029 67 S CA 0.820 58.902 58.200 -0.197 0.000 0.946 67 S CB 0.011 63.140 63.200 -0.118 0.000 0.797 67 S HN 0.418 nan 8.310 nan 0.000 0.504 68 E N 1.971 122.020 120.200 -0.250 0.000 2.158 68 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 68 E C 2.231 178.647 176.600 -0.307 0.000 0.982 68 E CA 1.245 57.538 56.400 -0.179 0.000 0.823 68 E CB -0.363 29.322 29.700 -0.026 0.000 0.766 68 E HN 0.895 nan 8.360 nan 0.000 0.468 69 Q N -0.011 119.358 119.800 -0.719 0.000 2.500 69 Q HA -0.081 4.259 4.340 -0.000 0.000 0.213 69 Q C 1.732 177.498 176.000 -0.390 0.000 0.974 69 Q CA 0.857 56.152 55.803 -0.846 0.000 0.918 69 Q CB -0.258 27.557 28.738 -1.539 0.000 0.980 69 Q HN 0.346 nan 8.270 nan 0.000 0.505 70 I N 1.270 121.667 120.570 -0.288 0.000 2.454 70 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 70 I C 1.674 177.728 176.117 -0.106 0.000 1.156 70 I CA 1.171 62.370 61.300 -0.169 0.000 1.433 70 I CB -0.086 37.830 38.000 -0.139 0.000 1.082 70 I HN 0.155 nan 8.210 nan 0.000 0.432 71 K N 0.691 121.037 120.400 -0.090 0.000 2.555 71 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 71 K C 0.521 177.117 176.600 -0.007 0.000 1.032 71 K CA 0.260 56.526 56.287 -0.035 0.000 1.004 71 K CB -0.387 32.107 32.500 -0.010 0.000 0.804 71 K HN 0.506 nan 8.250 nan 0.000 0.496 72 C N 1.591 120.880 119.300 -0.019 0.000 2.356 72 C HA 0.332 4.792 4.460 -0.000 0.000 0.324 72 C C 1.354 176.346 174.990 0.002 0.000 1.167 72 C CA -0.932 58.103 59.018 0.027 0.000 1.420 72 C CB 0.644 28.443 27.740 0.097 0.000 2.036 72 C HN 0.260 nan 8.230 nan 0.000 0.435 73 K N 2.090 122.492 120.400 0.003 0.000 2.026 73 K HA -0.058 4.261 4.320 -0.000 0.000 0.208 73 K C 1.284 177.878 176.600 -0.009 0.000 1.048 73 K CA 2.381 58.661 56.287 -0.013 0.000 0.929 73 K CB 0.195 32.688 32.500 -0.012 0.000 0.713 73 K HN 0.848 nan 8.250 nan 0.000 0.439 74 T N -1.864 112.698 114.554 0.013 0.000 2.943 74 T HA 0.208 4.558 4.350 -0.000 0.000 0.284 74 T C 0.789 175.519 174.700 0.050 0.000 1.015 74 T CA -0.917 61.184 62.100 0.000 0.000 1.042 74 T CB 1.369 70.235 68.868 -0.005 0.000 1.055 74 T HN 0.069 nan 8.240 nan 0.000 0.500 75 N N 0.572 119.275 118.700 0.005 0.000 2.270 75 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 75 N C 2.017 177.709 175.510 0.302 0.000 1.016 75 N CA 0.754 53.874 53.050 0.117 0.000 0.870 75 N CB -0.301 38.213 38.487 0.046 0.000 0.979 75 N HN 0.715 nan 8.380 nan 0.000 0.431 76 R N 1.811 122.447 120.500 0.226 0.000 2.103 76 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 76 R C 1.607 178.211 176.300 0.507 0.000 1.142 76 R CA 1.644 58.008 56.100 0.440 0.000 0.960 76 R CB -0.040 30.455 30.300 0.325 0.000 0.858 76 R HN 0.267 nan 8.270 nan 0.000 0.439 77 E N 0.208 120.622 120.200 0.357 0.000 2.047 77 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 77 E C 2.044 178.867 176.600 0.372 0.000 0.987 77 E CA 1.441 58.045 56.400 0.340 0.000 0.799 77 E CB 0.050 29.858 29.700 0.181 0.000 0.752 77 E HN 0.366 nan 8.360 nan 0.000 0.449 78 K N 0.214 120.816 120.400 0.337 0.000 2.103 78 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 78 K C 1.986 178.834 176.600 0.414 0.000 1.048 78 K CA 1.222 57.765 56.287 0.426 0.000 0.930 78 K CB -0.247 32.474 32.500 0.367 0.000 0.716 78 K HN 0.063 nan 8.250 nan 0.000 0.444 79 F N 0.807 120.877 119.950 0.200 0.000 2.075 79 F HA -0.252 4.274 4.527 -0.000 0.000 0.297 79 F C 1.964 177.862 175.800 0.163 0.000 1.113 79 F CA 1.418 59.466 58.000 0.081 0.000 1.218 79 F CB -0.594 38.410 39.000 0.005 0.000 0.984 79 F HN -0.034 nan 8.300 nan 0.000 0.472 80 Y N -0.178 120.228 120.300 0.177 0.000 2.114 80 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 80 Y C 2.371 178.295 175.900 0.040 0.000 1.165 80 Y CA 2.050 60.194 58.100 0.073 0.000 1.148 80 Y CB -1.049 37.504 38.460 0.156 0.000 0.972 80 Y HN 0.205 nan 8.280 nan 0.000 0.504 81 L N -1.129 120.277 121.223 0.305 0.000 2.005 81 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 81 L C 2.170 179.121 176.870 0.134 0.000 1.072 81 L CA 1.763 56.752 54.840 0.247 0.000 0.744 81 L CB -1.403 40.865 42.059 0.349 0.000 0.895 81 L HN 0.306 nan 8.230 nan 0.000 0.433 82 Y N 0.905 121.118 120.300 -0.146 0.000 2.102 82 Y HA -0.355 4.195 4.550 -0.000 0.000 0.280 82 Y C 2.420 178.172 175.900 -0.248 0.000 1.178 82 Y CA 2.385 60.171 58.100 -0.524 0.000 1.146 82 Y CB -0.361 37.555 38.460 -0.906 0.000 0.968 82 Y HN 0.418 nan 8.280 nan 0.000 0.504 83 N N 0.226 118.871 118.700 -0.091 0.000 2.188 83 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 83 N C 1.861 177.333 175.510 -0.063 0.000 1.018 83 N CA 1.548 54.547 53.050 -0.085 0.000 0.858 83 N CB -0.555 37.842 38.487 -0.149 0.000 0.989 83 N HN 0.572 nan 8.380 nan 0.000 0.426 84 E N 0.211 120.405 120.200 -0.010 0.000 2.051 84 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 84 E C 1.590 178.192 176.600 0.004 0.000 0.991 84 E CA 0.694 57.109 56.400 0.025 0.000 0.799 84 E CB 0.052 29.798 29.700 0.077 0.000 0.748 84 E HN 0.073 nan 8.360 nan 0.000 0.449 85 L N 0.617 121.838 121.223 -0.003 0.000 2.046 85 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 85 L C 2.464 179.331 176.870 -0.003 0.000 1.077 85 L CA 1.579 56.443 54.840 0.039 0.000 0.747 85 L CB -0.581 41.521 42.059 0.072 0.000 0.896 85 L HN 0.048 nan 8.230 nan 0.000 0.432 86 S N -0.555 115.073 115.700 -0.120 0.000 2.382 86 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 86 S C 1.956 176.416 174.600 -0.233 0.000 1.027 86 S CA 1.343 59.368 58.200 -0.293 0.000 0.991 86 S CB -0.507 62.521 63.200 -0.288 0.000 0.823 86 S HN 0.395 nan 8.310 nan 0.000 0.469 87 L N 1.566 122.712 121.223 -0.129 0.000 2.023 87 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 87 L C 2.824 179.674 176.870 -0.034 0.000 1.073 87 L CA 1.834 56.628 54.840 -0.077 0.000 0.745 87 L CB -0.864 41.178 42.059 -0.030 0.000 0.900 87 L HN 0.508 nan 8.230 nan 0.000 0.435 88 T N -3.994 110.551 114.554 -0.015 0.000 2.777 88 T HA -0.200 4.149 4.350 -0.000 0.000 0.266 88 T C 1.870 176.523 174.700 -0.079 0.000 1.040 88 T CA 1.560 63.681 62.100 0.034 0.000 1.141 88 T CB -1.233 67.685 68.868 0.083 0.000 0.868 88 T HN 0.549 nan 8.240 nan 0.000 0.444 89 T N -0.445 113.987 114.554 -0.204 0.000 2.915 89 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 89 T C 2.062 176.475 174.700 -0.478 0.000 1.071 89 T CA 1.213 63.020 62.100 -0.487 0.000 1.132 89 T CB -0.603 68.112 68.868 -0.254 0.000 0.878 89 T HN 0.496 nan 8.240 nan 0.000 0.479 90 Q N -1.124 118.500 119.800 -0.294 0.000 2.435 90 Q HA 0.045 4.385 4.340 -0.000 0.000 0.207 90 Q C 1.622 177.566 176.000 -0.093 0.000 0.956 90 Q CA 0.328 56.009 55.803 -0.203 0.000 0.917 90 Q CB -0.162 28.428 28.738 -0.247 0.000 0.997 90 Q HN 0.765 nan 8.270 nan 0.000 0.497 91 Y N -0.173 120.048 120.300 -0.133 0.000 2.352 91 Y HA -0.250 4.300 4.550 -0.000 0.000 0.292 91 Y C 0.716 176.687 175.900 0.119 0.000 1.136 91 Y CA 1.411 59.516 58.100 0.009 0.000 1.227 91 Y CB 0.339 38.850 38.460 0.085 0.000 0.991 91 Y HN 0.250 nan 8.280 nan 0.000 0.545 92 Y N -3.437 116.983 120.300 0.200 0.000 2.672 92 Y HA 0.303 4.852 4.550 -0.000 0.000 0.272 92 Y C -1.192 174.795 175.900 0.146 0.000 1.055 92 Y CA -1.539 56.647 58.100 0.143 0.000 1.151 92 Y CB -1.269 37.283 38.460 0.153 0.000 1.190 92 Y HN 0.008 nan 8.280 nan 0.000 0.574 93 Y N 5.149 125.384 120.300 -0.108 0.000 2.383 93 Y HA 0.368 4.918 4.550 -0.000 0.000 0.344 93 Y C -1.476 174.398 175.900 -0.044 0.000 0.986 93 Y CA -2.556 55.479 58.100 -0.108 0.000 1.175 93 Y CB 1.589 39.932 38.460 -0.194 0.000 1.152 93 Y HN 0.069 nan 8.280 nan 0.000 0.511 94 P HA -0.139 nan 4.420 nan 0.000 0.220 94 P C 1.367 178.451 177.300 -0.359 0.000 1.152 94 P CA 1.052 63.989 63.100 -0.271 0.000 0.812 94 P CB 0.536 32.128 31.700 -0.179 0.000 0.792 95 L N -0.555 120.230 121.223 -0.731 0.000 2.275 95 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 95 L C 2.818 179.576 176.870 -0.186 0.000 1.119 95 L CA 0.924 55.505 54.840 -0.433 0.000 0.790 95 L CB -0.656 41.102 42.059 -0.502 0.000 0.919 95 L HN -0.010 nan 8.230 nan 0.000 0.443 96 Q N 0.612 120.309 119.800 -0.171 0.000 2.197 96 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 96 Q C 1.817 177.804 176.000 -0.022 0.000 0.993 96 Q CA 2.003 57.813 55.803 0.012 0.000 0.883 96 Q CB -0.148 28.604 28.738 0.023 0.000 0.916 96 Q HN 0.464 nan 8.270 nan 0.000 0.418 97 N N -0.637 118.042 118.700 -0.034 0.000 2.142 97 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 97 N C 1.496 177.023 175.510 0.029 0.000 1.023 97 N CA 1.420 54.463 53.050 -0.012 0.000 0.852 97 N CB -0.454 38.025 38.487 -0.012 0.000 0.998 97 N HN 0.400 nan 8.380 nan 0.000 0.424 98 A N 1.281 124.141 122.820 0.066 0.000 1.969 98 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 98 A C 2.309 179.923 177.584 0.049 0.000 1.169 98 A CA 0.657 52.750 52.037 0.092 0.000 0.635 98 A CB -0.499 18.631 19.000 0.216 0.000 0.810 98 A HN 0.168 nan 8.150 nan 0.000 0.445 99 I N -0.405 120.267 120.570 0.171 0.000 2.113 99 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 99 I C 2.337 178.535 176.117 0.135 0.000 1.070 99 I CA 1.399 62.829 61.300 0.217 0.000 1.332 99 I CB -0.381 37.708 38.000 0.149 0.000 1.044 99 I HN 0.290 nan 8.210 nan 0.000 0.402 100 I N 0.652 121.245 120.570 0.038 0.000 2.118 100 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 100 I C 2.633 178.787 176.117 0.061 0.000 1.070 100 I CA 1.758 63.062 61.300 0.007 0.000 1.327 100 I CB -0.458 37.511 38.000 -0.051 0.000 1.034 100 I HN 0.317 nan 8.210 nan 0.000 0.405 101 E N 0.707 120.930 120.200 0.037 0.000 2.065 101 E HA -0.322 4.028 4.350 -0.000 0.000 0.201 101 E C 2.170 178.776 176.600 0.009 0.000 1.016 101 E CA 2.150 58.573 56.400 0.038 0.000 0.818 101 E CB -0.263 29.476 29.700 0.064 0.000 0.749 101 E HN 0.425 nan 8.360 nan 0.000 0.453 102 F N -0.145 119.637 119.950 -0.280 0.000 2.075 102 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 102 F C 2.212 177.968 175.800 -0.073 0.000 1.113 102 F CA 1.908 59.628 58.000 -0.467 0.000 1.218 102 F CB -0.576 37.776 39.000 -1.079 0.000 0.984 102 F HN 0.166 nan 8.300 nan 0.000 0.472 103 Y N 1.333 121.622 120.300 -0.017 0.000 2.053 103 Y HA -0.370 4.180 4.550 -0.000 0.000 0.277 103 Y C 2.949 178.824 175.900 -0.042 0.000 1.159 103 Y CA 3.022 61.110 58.100 -0.021 0.000 1.125 103 Y CB -1.034 37.431 38.460 0.009 0.000 0.969 103 Y HN 0.252 nan 8.280 nan 0.000 0.492 104 T N -2.130 112.520 114.554 0.161 0.000 2.867 104 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 104 T C 1.810 176.508 174.700 -0.004 0.000 1.057 104 T CA 1.420 63.609 62.100 0.148 0.000 1.136 104 T CB -0.444 68.505 68.868 0.134 0.000 0.874 104 T HN 0.471 nan 8.240 nan 0.000 0.466 105 E N 0.061 120.160 120.200 -0.167 0.000 2.204 105 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 105 E C 0.438 176.614 176.600 -0.706 0.000 0.989 105 E CA 0.884 57.042 56.400 -0.404 0.000 0.824 105 E CB 0.038 29.493 29.700 -0.408 0.000 0.756 105 E HN 0.796 nan 8.360 nan 0.000 0.477 106 Y N -1.682 118.375 120.300 -0.404 0.000 2.626 106 Y HA 0.032 4.581 4.550 -0.000 0.000 0.248 106 Y C 1.178 176.882 175.900 -0.327 0.000 1.147 106 Y CA -0.445 57.406 58.100 -0.415 0.000 1.219 106 Y CB -0.056 38.020 38.460 -0.641 0.000 1.279 106 Y HN 0.090 nan 8.280 nan 0.000 0.541 107 Y N -0.133 119.971 120.300 -0.325 0.000 2.509 107 Y HA 0.046 4.596 4.550 -0.000 0.000 0.293 107 Y C 1.868 177.647 175.900 -0.203 0.000 1.133 107 Y CA 1.034 58.926 58.100 -0.347 0.000 1.283 107 Y CB -0.568 37.549 38.460 -0.572 0.000 1.001 107 Y HN -0.057 nan 8.280 nan 0.000 0.555 108 K N 1.105 121.108 120.400 -0.661 0.000 2.025 108 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 108 K C 1.130 177.576 176.600 -0.257 0.000 1.049 108 K CA 1.467 57.444 56.287 -0.517 0.000 0.933 108 K CB -1.569 30.678 32.500 -0.421 0.000 0.714 108 K HN 0.463 nan 8.250 nan 0.000 0.438 109 T N 1.223 115.679 114.554 -0.163 0.000 2.932 109 T HA 0.045 4.394 4.350 -0.000 0.000 0.312 109 T C 0.759 175.433 174.700 -0.044 0.000 1.071 109 T CA -0.188 61.882 62.100 -0.050 0.000 1.128 109 T CB 1.059 69.982 68.868 0.090 0.000 0.984 109 T HN 0.411 nan 8.240 nan 0.000 0.549 110 N N 0.594 119.280 118.700 -0.024 0.000 2.482 110 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 110 N C 2.103 177.613 175.510 -0.000 0.000 1.039 110 N CA 0.470 53.509 53.050 -0.018 0.000 0.884 110 N CB 0.111 38.586 38.487 -0.019 0.000 1.113 110 N HN 0.486 nan 8.380 nan 0.000 0.440 111 S N 0.809 116.513 115.700 0.008 0.000 2.348 111 S HA -0.032 4.438 4.470 -0.000 0.000 0.221 111 S C 2.026 176.635 174.600 0.015 0.000 1.033 111 S CA 0.828 59.037 58.200 0.014 0.000 1.010 111 S CB -0.212 62.999 63.200 0.019 0.000 0.891 111 S HN 0.178 nan 8.310 nan 0.000 0.442 112 I N 2.497 123.071 120.570 0.006 0.000 2.194 112 I HA -0.172 3.998 4.170 -0.000 0.000 0.246 112 I C 2.189 178.322 176.117 0.026 0.000 1.093 112 I CA 1.375 62.678 61.300 0.004 0.000 1.355 112 I CB -0.789 37.165 38.000 -0.077 0.000 1.046 112 I HN 0.319 nan 8.210 nan 0.000 0.413 113 N N -0.005 118.700 118.700 0.009 0.000 2.272 113 N HA -0.230 4.509 4.740 -0.000 0.000 0.185 113 N C 1.895 177.425 175.510 0.034 0.000 1.014 113 N CA 0.988 54.046 53.050 0.014 0.000 0.870 113 N CB -0.105 38.381 38.487 -0.002 0.000 0.975 113 N HN 0.359 nan 8.380 nan 0.000 0.433 114 E N 1.073 121.292 120.200 0.031 0.000 2.017 114 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 114 E C 1.314 177.942 176.600 0.046 0.000 0.997 114 E CA 1.252 57.673 56.400 0.035 0.000 0.804 114 E CB 0.003 29.720 29.700 0.028 0.000 0.757 114 E HN 0.365 nan 8.360 nan 0.000 0.448 115 K N -0.093 120.337 120.400 0.049 0.000 2.148 115 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 115 K C 2.315 178.956 176.600 0.069 0.000 1.050 115 K CA 1.136 57.456 56.287 0.055 0.000 0.942 115 K CB -0.149 32.383 32.500 0.053 0.000 0.724 115 K HN 0.236 nan 8.250 nan 0.000 0.446 116 M N 1.181 120.833 119.600 0.087 0.000 2.202 116 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 116 M C 1.420 177.777 176.300 0.095 0.000 1.063 116 M CA 1.321 56.686 55.300 0.107 0.000 1.097 116 M CB -0.748 31.929 32.600 0.128 0.000 1.382 116 M HN 0.166 nan 8.290 nan 0.000 0.413 117 N N 1.293 120.042 118.700 0.081 0.000 2.080 117 N HA -0.125 4.614 4.740 -0.000 0.000 0.189 117 N C 2.070 177.628 175.510 0.080 0.000 1.036 117 N CA 2.206 55.305 53.050 0.081 0.000 0.846 117 N CB -0.764 37.764 38.487 0.067 0.000 1.015 117 N HN 0.422 nan 8.380 nan 0.000 0.423 118 K N 1.352 121.793 120.400 0.068 0.000 2.127 118 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 118 K C 2.082 178.727 176.600 0.075 0.000 1.047 118 K CA 1.425 57.750 56.287 0.064 0.000 0.927 118 K CB -1.076 31.455 32.500 0.052 0.000 0.716 118 K HN 0.108 nan 8.250 nan 0.000 0.450 119 L N 1.708 122.977 121.223 0.076 0.000 2.023 119 L HA -0.043 4.296 4.340 -0.000 0.000 0.205 119 L C 2.622 179.555 176.870 0.105 0.000 1.073 119 L CA 2.554 57.440 54.840 0.077 0.000 0.745 119 L CB -0.377 41.716 42.059 0.057 0.000 0.900 119 L HN 0.688 nan 8.230 nan 0.000 0.435 120 E N -1.737 118.530 120.200 0.111 0.000 2.268 120 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 120 E C 1.435 178.155 176.600 0.200 0.000 0.995 120 E CA 0.953 57.446 56.400 0.155 0.000 0.836 120 E CB -0.512 29.267 29.700 0.131 0.000 0.763 120 E HN 0.475 nan 8.360 nan 0.000 0.491 121 N N 1.718 120.508 118.700 0.149 0.000 2.166 121 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 121 N C 1.521 177.119 175.510 0.146 0.000 1.019 121 N CA 1.110 54.242 53.050 0.137 0.000 0.856 121 N CB -0.097 38.449 38.487 0.098 0.000 0.993 121 N HN 0.287 nan 8.380 nan 0.000 0.426 122 K N -0.277 120.214 120.400 0.151 0.000 2.057 122 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 122 K C 1.904 178.637 176.600 0.221 0.000 1.049 122 K CA 0.962 57.345 56.287 0.160 0.000 0.931 122 K CB -0.275 32.316 32.500 0.153 0.000 0.714 122 K HN 0.222 nan 8.250 nan 0.000 0.440 123 Y N 1.614 121.992 120.300 0.130 0.000 2.293 123 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 123 Y C 1.715 177.744 175.900 0.215 0.000 1.137 123 Y CA 1.075 59.276 58.100 0.169 0.000 1.202 123 Y CB -0.081 38.424 38.460 0.076 0.000 0.990 123 Y HN -0.052 nan 8.280 nan 0.000 0.537 124 I N 0.015 120.673 120.570 0.147 0.000 2.394 124 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 124 I C 1.717 177.910 176.117 0.126 0.000 1.136 124 I CA 1.253 62.636 61.300 0.138 0.000 1.425 124 I CB -0.415 37.698 38.000 0.188 0.000 1.079 124 I HN 0.143 nan 8.210 nan 0.000 0.425 125 D N 1.460 121.920 120.400 0.100 0.000 2.190 125 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 125 D C 2.286 178.608 176.300 0.037 0.000 0.992 125 D CA 1.501 55.559 54.000 0.097 0.000 0.854 125 D CB -0.225 40.612 40.800 0.062 0.000 0.936 125 D HN 0.370 nan 8.370 nan 0.000 0.462 126 A N 0.360 123.100 122.820 -0.134 0.000 1.903 126 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 126 A C 2.063 179.350 177.584 -0.494 0.000 1.191 126 A CA 1.492 53.275 52.037 -0.424 0.000 0.638 126 A CB -1.137 17.257 19.000 -1.010 0.000 0.823 126 A HN 0.275 nan 8.150 nan 0.000 0.451 127 Y N -1.548 118.542 120.300 -0.350 0.000 2.263 127 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 127 Y C 2.549 178.473 175.900 0.040 0.000 1.130 127 Y CA 1.353 59.322 58.100 -0.218 0.000 1.179 127 Y CB -0.590 37.843 38.460 -0.045 0.000 0.998 127 Y HN 0.533 nan 8.280 nan 0.000 0.532 128 H N 0.003 119.199 119.070 0.209 0.000 2.353 128 H HA -0.153 4.402 4.556 -0.000 0.000 0.298 128 H C 2.129 177.561 175.328 0.174 0.000 1.103 128 H CA 2.042 58.218 56.048 0.214 0.000 1.293 128 H CB -0.227 29.619 29.762 0.140 0.000 1.372 128 H HN 0.202 nan 8.280 nan 0.000 0.501 129 V N 1.064 121.157 119.914 0.299 0.000 2.307 129 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 129 V C 2.958 179.156 176.094 0.174 0.000 1.045 129 V CA 1.665 64.099 62.300 0.224 0.000 1.024 129 V CB -0.557 31.350 31.823 0.140 0.000 0.651 129 V HN 0.300 nan 8.190 nan 0.000 0.449 130 I N -0.758 119.864 120.570 0.087 0.000 2.151 130 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 130 I C 2.344 178.597 176.117 0.227 0.000 1.080 130 I CA 1.948 63.293 61.300 0.075 0.000 1.339 130 I CB -0.424 37.515 38.000 -0.102 0.000 1.039 130 I HN 0.212 nan 8.210 nan 0.000 0.409 131 F N 0.876 120.980 119.950 0.256 0.000 2.163 131 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 131 F C 2.522 178.505 175.800 0.306 0.000 1.094 131 F CA 1.370 59.510 58.000 0.233 0.000 1.290 131 F CB -0.770 38.163 39.000 -0.111 0.000 1.017 131 F HN -0.057 nan 8.300 nan 0.000 0.483 132 K N 0.460 121.053 120.400 0.321 0.000 2.001 132 K HA -0.215 4.104 4.320 -0.000 0.000 0.214 132 K C 2.010 178.747 176.600 0.229 0.000 1.050 132 K CA 1.933 58.363 56.287 0.238 0.000 0.934 132 K CB -0.118 32.529 32.500 0.245 0.000 0.718 132 K HN 0.013 nan 8.250 nan 0.000 0.443 133 E N -0.205 120.112 120.200 0.196 0.000 2.160 133 E HA -0.141 4.208 4.350 -0.000 0.000 0.195 133 E C 2.059 178.679 176.600 0.032 0.000 0.991 133 E CA 1.341 57.803 56.400 0.102 0.000 0.810 133 E CB -0.523 29.221 29.700 0.074 0.000 0.742 133 E HN 0.610 nan 8.360 nan 0.000 0.466 134 G N 1.643 110.503 108.800 0.100 0.000 2.408 134 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.217 134 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.217 134 G C 1.548 176.173 174.900 -0.458 0.000 1.150 134 G CA 0.529 45.377 45.100 -0.420 0.000 0.776 134 G HN 0.173 nan 8.290 nan 0.000 0.542 135 N N 0.618 119.400 118.700 0.137 0.000 2.025 135 N HA -0.090 4.649 4.740 -0.000 0.000 0.194 135 N C 2.068 177.579 175.510 0.001 0.000 1.044 135 N CA 0.914 54.043 53.050 0.131 0.000 0.851 135 N CB -0.539 38.071 38.487 0.205 0.000 1.036 135 N HN 0.186 nan 8.380 nan 0.000 0.422 136 L N 0.763 121.993 121.223 0.011 0.000 2.456 136 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 136 L C 0.661 177.501 176.870 -0.050 0.000 1.148 136 L CA 1.091 55.927 54.840 -0.007 0.000 0.825 136 L CB -0.335 41.732 42.059 0.014 0.000 0.937 136 L HN 0.133 nan 8.230 nan 0.000 0.450 137 N N -0.662 117.972 118.700 -0.109 0.000 2.204 137 N HA 0.238 4.978 4.740 -0.000 0.000 0.219 137 N C 1.118 176.533 175.510 -0.158 0.000 1.151 137 N CA 0.627 53.600 53.050 -0.129 0.000 0.867 137 N CB 0.734 39.129 38.487 -0.153 0.000 1.043 137 N HN 0.132 nan 8.380 nan 0.000 0.516 138 G N 0.952 109.658 108.800 -0.157 0.000 2.225 138 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 138 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 138 G C 0.784 175.561 174.900 -0.205 0.000 1.024 138 G CA 0.481 45.501 45.100 -0.134 0.000 0.784 138 G HN 0.433 nan 8.290 nan 0.000 0.507 139 E N -1.881 118.057 120.200 -0.436 0.000 2.208 139 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 139 E C 1.033 177.449 176.600 -0.307 0.000 0.988 139 E CA 1.432 57.490 56.400 -0.570 0.000 0.828 139 E CB 0.101 29.095 29.700 -1.177 0.000 0.763 139 E HN 0.910 nan 8.360 nan 0.000 0.478 140 W N -1.638 119.674 121.300 0.021 0.000 2.895 140 W HA 0.447 5.107 4.660 -0.000 0.000 0.377 140 W C -1.066 175.449 176.519 -0.006 0.000 1.191 140 W CA -1.107 56.240 57.345 0.003 0.000 1.179 140 W CB 0.546 30.011 29.460 0.008 0.000 1.469 140 W HN -0.371 nan 8.180 nan 0.000 0.577 141 S N 1.174 117.055 115.700 0.301 0.000 2.653 141 S HA 0.640 5.110 4.470 -0.000 0.000 0.272 141 S C -1.340 173.308 174.600 0.079 0.000 1.221 141 S CA -0.415 57.886 58.200 0.167 0.000 1.149 141 S CB -0.546 62.701 63.200 0.079 0.000 1.029 141 S HN 0.415 nan 8.310 nan 0.000 0.481 142 I N 5.061 125.674 120.570 0.072 0.000 2.339 142 I HA 0.316 4.485 4.170 -0.000 0.000 0.290 142 I C 0.883 176.969 176.117 -0.052 0.000 0.994 142 I CA -0.750 60.499 61.300 -0.085 0.000 1.191 142 I CB 1.817 39.669 38.000 -0.245 0.000 1.343 142 I HN 0.689 nan 8.210 nan 0.000 0.458 143 N N 3.928 122.587 118.700 -0.068 0.000 2.173 143 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 143 N C 0.302 175.772 175.510 -0.068 0.000 1.025 143 N CA 0.566 53.588 53.050 -0.048 0.000 0.852 143 N CB -0.120 38.344 38.487 -0.039 0.000 0.998 143 N HN 0.551 nan 8.380 nan 0.000 0.427 144 D N 0.927 121.264 120.400 -0.106 0.000 2.741 144 D HA 0.101 4.741 4.640 -0.000 0.000 0.233 144 D C 0.763 176.965 176.300 -0.164 0.000 1.160 144 D CA -0.491 53.444 54.000 -0.108 0.000 1.003 144 D CB 0.493 41.233 40.800 -0.100 0.000 1.064 144 D HN 0.050 nan 8.370 nan 0.000 0.503 145 V N 1.669 121.484 119.914 -0.165 0.000 2.261 145 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 145 V C 2.314 178.274 176.094 -0.223 0.000 1.047 145 V CA 1.493 63.638 62.300 -0.257 0.000 1.015 145 V CB -0.560 31.093 31.823 -0.282 0.000 0.642 145 V HN 0.520 nan 8.190 nan 0.000 0.446 146 N N 0.200 118.837 118.700 -0.106 0.000 2.132 146 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 146 N C 1.846 177.360 175.510 0.006 0.000 1.015 146 N CA 1.726 54.803 53.050 0.046 0.000 0.864 146 N CB -0.175 38.386 38.487 0.124 0.000 1.006 146 N HN 0.537 nan 8.380 nan 0.000 0.430 147 A N 1.148 123.939 122.820 -0.048 0.000 1.832 147 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 147 A C 2.502 180.036 177.584 -0.084 0.000 1.200 147 A CA 1.225 53.231 52.037 -0.052 0.000 0.610 147 A CB -0.935 18.025 19.000 -0.068 0.000 0.842 147 A HN 0.088 nan 8.150 nan 0.000 0.444 148 V N 0.433 120.233 119.914 -0.190 0.000 2.546 148 V HA -0.242 3.878 4.120 -0.000 0.000 0.254 148 V C 2.727 178.701 176.094 -0.199 0.000 1.076 148 V CA 2.270 64.406 62.300 -0.274 0.000 1.087 148 V CB -0.835 30.606 31.823 -0.637 0.000 0.674 148 V HN 0.553 nan 8.190 nan 0.000 0.470 149 S N -0.748 114.891 115.700 -0.103 0.000 2.368 149 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 149 S C 2.007 176.619 174.600 0.019 0.000 1.029 149 S CA 1.183 59.447 58.200 0.108 0.000 0.988 149 S CB -0.202 63.129 63.200 0.218 0.000 0.838 149 S HN 0.588 nan 8.310 nan 0.000 0.462 150 K N 0.788 121.206 120.400 0.030 0.000 2.097 150 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 150 K C 1.975 178.573 176.600 -0.004 0.000 1.049 150 K CA 1.045 57.352 56.287 0.033 0.000 0.933 150 K CB -0.317 32.211 32.500 0.047 0.000 0.717 150 K HN 0.348 nan 8.250 nan 0.000 0.442 151 I N 0.902 121.470 120.570 -0.003 0.000 2.133 151 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 151 I C 2.569 178.670 176.117 -0.026 0.000 1.074 151 I CA 1.099 62.423 61.300 0.040 0.000 1.342 151 I CB -0.528 37.544 38.000 0.120 0.000 1.053 151 I HN 0.134 nan 8.210 nan 0.000 0.404 152 A N 1.032 123.766 122.820 -0.143 0.000 1.869 152 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 152 A C 2.546 179.812 177.584 -0.530 0.000 1.203 152 A CA 2.610 54.368 52.037 -0.465 0.000 0.638 152 A CB -1.180 17.513 19.000 -0.512 0.000 0.831 152 A HN 0.487 nan 8.150 nan 0.000 0.450 153 A N -0.152 122.319 122.820 -0.580 0.000 1.892 153 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 153 A C 1.969 179.556 177.584 0.004 0.000 1.188 153 A CA 1.923 53.844 52.037 -0.193 0.000 0.631 153 A CB -0.706 18.339 19.000 0.075 0.000 0.822 153 A HN 0.641 nan 8.150 nan 0.000 0.447 154 N N -0.084 118.601 118.700 -0.025 0.000 2.300 154 N HA -0.018 4.721 4.740 -0.000 0.000 0.179 154 N C 1.917 177.392 175.510 -0.059 0.000 1.016 154 N CA 1.219 54.264 53.050 -0.007 0.000 0.876 154 N CB -0.359 38.140 38.487 0.020 0.000 0.979 154 N HN 0.494 nan 8.380 nan 0.000 0.432 155 A N 1.092 123.846 122.820 -0.110 0.000 1.855 155 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 155 A C 2.535 179.885 177.584 -0.390 0.000 1.191 155 A CA 1.056 52.966 52.037 -0.212 0.000 0.613 155 A CB -0.829 18.068 19.000 -0.170 0.000 0.829 155 A HN 0.054 nan 8.150 nan 0.000 0.442 156 V N 0.899 120.581 119.914 -0.386 0.000 2.287 156 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 156 V C 2.213 178.184 176.094 -0.205 0.000 1.053 156 V CA 2.491 64.594 62.300 -0.329 0.000 1.027 156 V CB -1.127 30.639 31.823 -0.095 0.000 0.646 156 V HN 0.620 nan 8.190 nan 0.000 0.447 157 N N 0.346 118.970 118.700 -0.127 0.000 2.381 157 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 157 N C 1.746 177.139 175.510 -0.195 0.000 1.025 157 N CA 1.110 54.058 53.050 -0.170 0.000 0.888 157 N CB -0.420 37.964 38.487 -0.172 0.000 0.965 157 N HN 0.501 nan 8.380 nan 0.000 0.438 158 G N 0.597 109.331 108.800 -0.110 0.000 2.404 158 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 158 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 158 G C 1.450 176.378 174.900 0.047 0.000 1.174 158 G CA 0.390 45.524 45.100 0.055 0.000 0.780 158 G HN 0.235 nan 8.290 nan 0.000 0.537 159 I N 0.345 120.860 120.570 -0.091 0.000 2.226 159 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 159 I C 2.778 178.845 176.117 -0.084 0.000 1.100 159 I CA 0.474 61.721 61.300 -0.090 0.000 1.374 159 I CB -0.279 37.602 38.000 -0.198 0.000 1.057 159 I HN 0.025 nan 8.210 nan 0.000 0.413 160 V N 0.299 120.127 119.914 -0.143 0.000 2.237 160 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 160 V C 2.448 178.418 176.094 -0.207 0.000 1.046 160 V CA 2.572 64.778 62.300 -0.156 0.000 1.007 160 V CB -0.800 30.903 31.823 -0.201 0.000 0.638 160 V HN 0.438 nan 8.190 nan 0.000 0.445 161 T N -0.807 113.541 114.554 -0.343 0.000 2.995 161 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 161 T C 0.679 175.035 174.700 -0.574 0.000 1.091 161 T CA 1.047 62.811 62.100 -0.560 0.000 1.128 161 T CB -0.287 68.049 68.868 -0.886 0.000 0.891 161 T HN 0.391 nan 8.240 nan 0.000 0.492 162 F N 1.739 121.630 119.950 -0.098 0.000 2.664 162 F HA 0.374 4.900 4.527 -0.000 0.000 0.322 162 F C 0.466 176.236 175.800 -0.051 0.000 1.324 162 F CA -0.708 57.247 58.000 -0.075 0.000 1.154 162 F CB 0.574 39.530 39.000 -0.074 0.000 1.236 162 F HN -0.073 nan 8.300 nan 0.000 0.532 167 N N 3.869 122.598 118.700 0.049 0.000 2.498 167 N HA 0.117 4.857 4.740 -0.000 0.000 0.287 167 N C 0.480 175.987 175.510 -0.005 0.000 1.097 167 N CA -0.412 52.650 53.050 0.020 0.000 0.973 167 N CB 1.202 39.694 38.487 0.008 0.000 1.153 167 N HN 0.766 nan 8.380 nan 0.000 0.472 168 I N 2.032 122.552 120.570 -0.083 0.000 2.423 168 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 168 I C 1.045 177.124 176.117 -0.065 0.000 1.151 168 I CA 1.235 62.447 61.300 -0.146 0.000 1.421 168 I CB -0.478 37.312 38.000 -0.350 0.000 1.079 168 I HN 0.575 nan 8.210 nan 0.000 0.431 169 N N 0.290 118.966 118.700 -0.039 0.000 2.142 169 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 169 N C 1.808 177.324 175.510 0.011 0.000 1.023 169 N CA 1.270 54.312 53.050 -0.012 0.000 0.852 169 N CB -0.369 38.114 38.487 -0.007 0.000 0.998 169 N HN 0.368 nan 8.380 nan 0.000 0.424 170 E N 1.718 121.928 120.200 0.017 0.000 2.058 170 E HA -0.115 4.234 4.350 -0.000 0.000 0.194 170 E C 1.731 178.356 176.600 0.041 0.000 0.997 170 E CA 1.360 57.779 56.400 0.032 0.000 0.801 170 E CB -0.042 29.678 29.700 0.033 0.000 0.746 170 E HN 0.237 nan 8.360 nan 0.000 0.450 171 R N -0.011 120.513 120.500 0.039 0.000 2.112 171 R HA -0.178 4.161 4.340 -0.000 0.000 0.242 171 R C 2.647 178.976 176.300 0.048 0.000 1.137 171 R CA 1.972 58.100 56.100 0.046 0.000 0.944 171 R CB -0.797 29.535 30.300 0.052 0.000 0.857 171 R HN 0.319 nan 8.270 nan 0.000 0.435 172 I N 1.152 121.745 120.570 0.038 0.000 2.163 172 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 172 I C 3.085 179.246 176.117 0.074 0.000 1.085 172 I CA 2.055 63.385 61.300 0.050 0.000 1.347 172 I CB -0.565 37.456 38.000 0.034 0.000 1.044 172 I HN 0.286 nan 8.210 nan 0.000 0.408 173 K N 0.952 121.391 120.400 0.065 0.000 2.103 173 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 173 K C 1.865 178.526 176.600 0.102 0.000 1.048 173 K CA 1.503 57.837 56.287 0.078 0.000 0.930 173 K CB -1.231 31.305 32.500 0.059 0.000 0.716 173 K HN 0.333 nan 8.250 nan 0.000 0.444 174 L N -1.010 120.270 121.223 0.094 0.000 1.988 174 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 174 L C 2.921 179.882 176.870 0.152 0.000 1.071 174 L CA 1.727 56.634 54.840 0.111 0.000 0.744 174 L CB -0.372 41.738 42.059 0.085 0.000 0.893 174 L HN 0.478 nan 8.230 nan 0.000 0.433 175 M N 0.468 120.144 119.600 0.127 0.000 2.106 175 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 175 M C 1.860 178.300 176.300 0.234 0.000 1.068 175 M CA 1.827 57.217 55.300 0.151 0.000 1.100 175 M CB -0.622 32.026 32.600 0.080 0.000 1.351 175 M HN 0.148 nan 8.290 nan 0.000 0.404 176 N N 0.072 118.904 118.700 0.219 0.000 2.188 176 N HA -0.155 4.584 4.740 -0.000 0.000 0.184 176 N C 1.634 177.337 175.510 0.321 0.000 1.018 176 N CA 1.299 54.536 53.050 0.313 0.000 0.858 176 N CB -0.413 38.227 38.487 0.254 0.000 0.989 176 N HN 0.353 nan 8.380 nan 0.000 0.426 177 K N 1.252 121.794 120.400 0.237 0.000 2.002 177 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 177 K C 1.920 178.643 176.600 0.205 0.000 1.048 177 K CA 0.992 57.403 56.287 0.206 0.000 0.930 177 K CB -1.036 31.563 32.500 0.165 0.000 0.714 177 K HN 0.107 nan 8.250 nan 0.000 0.438 178 F N 1.269 121.287 119.950 0.113 0.000 2.065 178 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 178 F C 1.947 177.834 175.800 0.146 0.000 1.112 178 F CA 2.357 60.426 58.000 0.116 0.000 1.212 178 F CB -0.853 38.191 39.000 0.072 0.000 0.975 178 F HN 0.083 nan 8.300 nan 0.000 0.476 179 S N 0.192 115.879 115.700 -0.022 0.000 2.387 179 S HA -0.290 4.180 4.470 -0.000 0.000 0.230 179 S C 1.993 176.450 174.600 -0.238 0.000 1.035 179 S CA 1.439 59.513 58.200 -0.211 0.000 1.014 179 S CB -0.580 62.385 63.200 -0.392 0.000 0.836 179 S HN 0.573 nan 8.310 nan 0.000 0.466 180 Q N 0.593 120.359 119.800 -0.056 0.000 2.020 180 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 180 Q C 2.199 178.213 176.000 0.024 0.000 0.982 180 Q CA 1.269 57.131 55.803 0.099 0.000 0.838 180 Q CB -0.257 28.627 28.738 0.244 0.000 0.899 180 Q HN 0.536 nan 8.270 nan 0.000 0.423 181 I N 0.039 120.598 120.570 -0.019 0.000 2.142 181 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 181 I C 2.302 178.355 176.117 -0.106 0.000 1.078 181 I CA 1.201 62.477 61.300 -0.040 0.000 1.343 181 I CB -0.445 37.548 38.000 -0.011 0.000 1.046 181 I HN 0.170 nan 8.210 nan 0.000 0.405 182 F N 1.095 120.797 119.950 -0.413 0.000 2.069 182 F HA -0.283 4.243 4.527 -0.000 0.000 0.298 182 F C 2.263 177.878 175.800 -0.309 0.000 1.113 182 F CA 1.681 59.422 58.000 -0.432 0.000 1.214 182 F CB -0.286 38.256 39.000 -0.763 0.000 0.978 182 F HN -0.085 nan 8.300 nan 0.000 0.474 183 L N 0.820 122.041 121.223 -0.003 0.000 2.131 183 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 183 L C 2.164 179.003 176.870 -0.051 0.000 1.092 183 L CA 1.664 56.462 54.840 -0.069 0.000 0.759 183 L CB -1.224 40.833 42.059 -0.003 0.000 0.903 183 L HN 0.303 nan 8.230 nan 0.000 0.435 184 N N -0.539 118.138 118.700 -0.039 0.000 2.142 184 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 184 N C 1.314 176.776 175.510 -0.079 0.000 1.023 184 N CA 1.000 54.039 53.050 -0.017 0.000 0.852 184 N CB -0.120 38.369 38.487 0.003 0.000 0.998 184 N HN 0.407 nan 8.380 nan 0.000 0.424 185 G N 0.972 109.672 108.800 -0.168 0.000 3.356 185 G HA2 0.244 4.204 3.960 -0.000 0.000 0.239 185 G HA3 0.244 4.204 3.960 -0.000 0.000 0.239 185 G C 0.448 175.190 174.900 -0.263 0.000 1.252 185 G CA -0.110 44.863 45.100 -0.211 0.000 1.611 185 G HN 0.305 nan 8.290 nan 0.000 0.580 186 L N 0.014 121.125 121.223 -0.187 0.000 3.393 186 L HA 0.290 4.630 4.340 -0.000 0.000 0.319 186 L C 0.012 176.857 176.870 -0.043 0.000 1.309 186 L CA -0.198 54.539 54.840 -0.173 0.000 0.962 186 L CB 0.225 42.131 42.059 -0.255 0.000 1.391 186 L HN 0.097 nan 8.230 nan 0.000 0.607 187 S N 0.000 115.681 115.700 -0.032 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.205 58.200 0.009 0.000 1.107 187 S CB 0.000 63.215 63.200 0.025 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517